N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C24H19BrN4O4S — CID 135641705

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(Br)c1O
InChIInChI=1S/C24H19BrN4O4S/c1-33-20-12-15(11-18(25)22(20)31)13-26-28-21(30)14-34-24-27-19-10-6-5-9-17(19)23(32)29(24)16-7-3-2-4-8-16/h2-13,31H,14H2,1H3,(H,28,30)/b26-13+
InChIKeyRIVIRKMSPAOGLP-LGJNPRDNSA-N
MW539.41 g/mol
LogP4.10
Rot. Bonds7

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 135641705) has the molecular formula C24H19BrN4O4S and a molecular weight of 539.41 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID135641705
Molecular FormulaC24H19BrN4O4S
Molecular Weight539.41 g/mol
Exact Mass538.03
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(Br)c1O
InChIInChI=1S/C24H19BrN4O4S/c1-33-20-12-15(11-18(25)22(20)31)13-26-28-21(30)14-34-24-27-19-10-6-5-9-17(19)23(32)29(24)16-7-3-2-4-8-16/h2-13,31H,14H2,1H3,(H,28,30)/b26-13+
InChIKeyRIVIRKMSPAOGLP-LGJNPRDNSA-N
XLogP4.10
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136846300
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 4508155
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6133593
[2-methoxy-4-[(E)-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6886268
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1414633
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133483
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3957106
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 135641705) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is RIVIRKMSPAOGLP-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H19BrN4O4S/c1-33-20-12-15(11-18(25)22(20)31)13-26-28-21(30)14-34-24-27-19-10-6-5-9-17(19)23(32)29(24)16-7-3-2-4-8-16/h2-13,31H,14H2,1H3,(H,28,30)/b26-13+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 539.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135641705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).